The course is addressed to 5th- and 6th-year
students, as well as post-graduate students, who major not only in physical
chemistry, but also in organic and inorganic chemistry, enzymology and
chemistry of natural compounds. In the course, the hierarchy of approaches
and conceptual relation between the quantum mechanical methods of describing
stationary states and dynamics of molecular systems, including the reactive
collisions, and the basic theories of chemical kinetics discussed in
preceding general course of physical chemistry are presented. Furthermore,
modern quantum chemical methods used for the analysis of conformational and
reactive dynamics of molecular systems under diverse physical conditions are
considered; the ways of introducing classical reactivity indices (such as
electronegativity, chemical potential. chemical hardness and global softness,
relative electro- and nucleophilicity) and estimating them based on the
results of stationary quantum chemical simulations are theoretically founded;
and their application in the analysis of mechanisms of chemical reactions
based on a number of basic principles is discussed.